Table 1.

Calculated interfacial hybridizations: binding energy, charge transfer, and interfacial distance of different heterostructures, between MoS₂ and metallic substrates. The binding energy is the energy difference of the heterostructure and its individual components. All charge transfers are from the substrate to 1H‐MoS₂. The interfacial distance is defined as the distance between the highest atomic layer of substrate and the lowest atomic layer of MoS₂

	Binding energy [meV Å−2]	Charge transfer [e− f.u.−1]	Interfacial distance [Å]
MoS2/graphene (4 × 4/3$\sqrt{3}$ × 3$\sqrt{3}$)a)	−20.5	0.005	3.38
MoS2/Au (8 × 8/9 × 9)	−55.7	0.017	2.68
MoS2/Ag (8 × 8/9 × 9)	−62.5	0.071	2.50
MoS2/Cu (4 × 4/5 × 5)	−90.8	0.126	2.16
MoS2/Cu(MD) (4 × 4/5 × 5)	−93.3	0.154	1.78

^a)The in‐plane size of MoS₂ or substrate supercell used to compose the heterostructure. MoS₂/Cu (MD) denotes the MoS₂/Cu after molecular dynamics simulations to imitate the high‐temperature annealing process.